Quantum chemical study of the inhibition of the corrosion of mild steel in H2SO4 by some antibiotics

被引：0
|
作者：
Nnabuk O. Eddy
Udo J. Ibok
Eno E. Ebenso
Ahmed El Nemr
El Sayed H. El Ashry
机构：
[1] Ahmadu Bello University,Department of Chemistry
[2] University of Calabar,Department of Chemistry
[3] North West University (Mafikeng Campus),Department of Chemistry
[4] National Institute of Oceanography and Fisheries,Environmental Division
[5] Alexandria University,Department of Chemistry, Faculty of Science
来源：
Journal of Molecular Modeling | 2009年 / 15卷
关键词：
Corrosion of mild steel; Inhibition; Quantum chemical study;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The inhibition efficiency of some antibiotics against mild steel corrosion was studied using weight loss and quantum chemical techniques. Values of inhibition efficiency obtained from weight loss measurements correlated strongly with theoretical values obtained through semi empirical calculations. High correlation coefficients were also obtained between inhibition efficiency of the antibiotics and some quantum chemical parameters, including frontier orbital (EHOMO and ELUMO), dipole moment, log P, TNC and LSER parameters (critical volume and dipolar-polarisability factor), which indicated that these parameters affect the inhibition efficiency of the compounds. It was also found that quantitative structure activity relation can be used to adequately predict the inhibition effectiveness of these compounds.
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页码：1085 / 1092
页数：7
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